In silico ADME-Toxicity Profiling, Prediction of Bioactivity and CNS Penetrating Properties of some Newer Resveratrol Analogues

In silico ADME Toxicity profiling showed an interesting results against the resveratrol and its designed ligands (D1-D16), that these ligands were permeable by intestinal (Human Colonic Carcioma Cell Line) CaCo2 cell line and D8, D9, D11, D13, D14, D15, D16 were inhibitor of CYP2C19 microsomal enzyme which were may be active against breast cancer cell line, as the D13, D16 were belong to the pglycoprotein substrate so there was a chance of efflux in the case of absorption. As well as the toxicity profile checked against the estrogen and androgen receptor, mutagenicity, carcinogenicity, human ether a gogo cell line, LD value clarifies the basic picture of potency. As the detail mechanism of 50 resveratrol was not revealed, so the bioactivity profiling navigate the mechanism behind activity and finally the polar surface area, Log PS and Log BB value justify that molecule D1 was the better molecule which can cross the blood brain barrier. As well as there is a good correlation occurred 2 in between Log P and Log PS with the r value 0.7104 which can correlate with the brain penetration capacity of a molecule.